(2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C23H24N4O2S2 — CID 162698109

IUPAC(2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CC(c3ncc(Cc4ccccc4)s3)C2)s1)[C@@H]1CCCN1
InChIInChI=1S/C23H24N4O2S2/c28-21(18-7-4-10-24-18)26-20-9-8-19(31-20)23(29)27-13-16(14-27)22-25-12-17(30-22)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,24H,4,7,10-11,13-14H2,(H,26,28)/t18-/m0/s1
InChIKeyGVECFJMOURMYAU-SFHVURJKSA-N
MW452.61 g/mol
LogP3.73
Rot. Bonds6

About (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698109) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
PubChem CID162698109
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC Name(2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CC(c3ncc(Cc4ccccc4)s3)C2)s1)[C@@H]1CCCN1
InChIInChI=1S/C23H24N4O2S2/c28-21(18-7-4-10-24-18)26-20-9-8-19(31-20)23(29)27-13-16(14-27)22-25-12-17(30-22)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,24H,4,7,10-11,13-14H2,(H,26,28)/t18-/m0/s1
InChIKeyGVECFJMOURMYAU-SFHVURJKSA-N
XLogP3.73
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698109) is (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CC(c3ncc(Cc4ccccc4)s3)C2)s1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is GVECFJMOURMYAU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c28-21(18-7-4-10-24-18)26-20-9-8-19(31-20)23(29)27-13-16(14-27)22-25-12-17(30-22)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12,16,18,24H,4,7,10-11,13-14H2,(H,26,28)/t18-/m0/s1.
What are the key properties of (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 452.61 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).